Geometry & MOs

Info

ID:	374785
PubChem CID:	131343613
Reduced:	BrNOSH8C11 (1)
Stoich.:	ABCDE8F11 (1)
Weight, g/mol:	211.100857
ΔH_f, kcal/mol:	27.44
Dipole, Da:	3.14
IP(EA), eV:	-9.15(-1.09)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-(aminomethyl)-6-fluoro-3,5-dihydro-2H-1-benzoxepin-4-ol

Drug info:

PubChemData

Smile

C1=C(C=C2C(=C1CC#N)C=C(S2)Br)CO

DOS

IR

Vibrations